MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
Glowacki, David R, Liang, Chi-Hsiu, Morley, Christopher, Pilling, Michael J, Robertson, Struan H
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.09.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.09.2012)
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Journal Article
Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices
Hare, Stephanie R, Bratholm, Lars A, Glowacki, David R, Carpenter, Barry K
Published in Chemical science (Cambridge) (21.11.2019)
Published in Chemical science (Cambridge) (21.11.2019)
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Journal Article
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality
Amabilino, Silvia, Bratholm, Lars A, Bennie, Simon J, Vaucher, Alain C, Reiher, Markus, Glowacki, David R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.05.2019)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.05.2019)
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Journal Article
Taking Ockham's razor to enzyme dynamics and catalysis
Glowacki, David R., Harvey, Jeremy N., Mulholland, Adrian J.
Published in Nature chemistry (01.03.2012)
Published in Nature chemistry (01.03.2012)
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Journal Article
IMPRESSION - prediction of NMR parameters for 3-dimensional chemical structures using machine learning with near quantum chemical accuracy
Gerrard, Will, Bratholm, Lars A, Packer, Martin J, Mulholland, Adrian J, Glowacki, David R, Butts, Craig P
Published in Chemical science (Cambridge) (14.01.2020)
Published in Chemical science (Cambridge) (14.01.2020)
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Journal Article
Interactive Molecular Dynamics in Virtual Reality Is an Effective Tool for Flexible Substrate and Inhibitor Docking to the SARS-CoV‑2 Main Protease
Deeks, Helen M, Walters, Rebecca K, Barnoud, Jonathan, Glowacki, David R, Mulholland, Adrian J
Published in Journal of chemical information and modeling (28.12.2020)
Published in Journal of chemical information and modeling (28.12.2020)
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Journal Article
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
O’Connor, Michael B., Bennie, Simon J., Deeks, Helen M., Jamieson-Binnie, Alexander, Jones, Alex J., Shannon, Robin J., Walters, Rebecca, Mitchell, Thomas J., Mulholland, Adrian J., Glowacki, David R.
Published in The Journal of chemical physics (14.06.2019)
Published in The Journal of chemical physics (14.06.2019)
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Journal Article
A Simple “Boxed Molecular Kinetics” Approach To Accelerate Rare Events in the Stochastic Kinetic Master Equation
Shannon, Robin, Glowacki, David R
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.02.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.02.2018)
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Journal Article
Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics
Glowacki, David R., Williams, Rhoslyn Roebuck, Wonnacott, Mark D., Maynard, Olivia M., Freire, Rachel, Pike, James E., Chatziapostolou, Mike
Published in Scientific reports (30.05.2022)
Published in Scientific reports (30.05.2022)
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Journal Article
AutoMeKin2021: An open‐source program for automated reaction discovery
Martínez‐Núñez, Emilio, Barnes, George L., Glowacki, David R., Kopec, Sabine, Peláez, Daniel, Rodríguez, Aurelio, Rodríguez‐Fernández, Roberto, Shannon, Robin J., Stewart, James J. P., Tahoces, Pablo G., Vazquez, Saulo A.
Published in Journal of computational chemistry (30.10.2021)
Published in Journal of computational chemistry (30.10.2021)
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Journal Article
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations
Shannon, Robin J, Martínez-Núñez, Emilio, Shalashilin, Dmitrii V, Glowacki, David R
Published in Journal of chemical theory and computation (10.08.2021)
Published in Journal of chemical theory and computation (10.08.2021)
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Journal Article
A community-powered search of machine learning strategy space to find NMR property prediction models
Bratholm, Lars A, Gerrard, Will, Anderson, Brandon, Bai, Shaojie, Choi, Sunghwan, Dang, Lam, Hanchar, Pavel, Howard, Addison, Kim, Sanghoon, Kolter, Zico, Kondor, Risi, Kornbluth, Mordechai, Lee, Youhan, Lee, Youngsoo, Mailoa, Jonathan P, Nguyen, Thanh Tu, Popovic, Milos, Rakocevic, Goran, Reade, Walter, Song, Wonho, Stojanovic, Luka, Thiede, Erik H, Tijanic, Nebojsa, Torrubia, Andres, Willmott, Devin, Butts, Craig P, Glowacki, David R
Published in PloS one (20.07.2021)
Published in PloS one (20.07.2021)
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Journal Article
Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model
Glowacki, David R, Orr-Ewing, Andrew J, Harvey, Jeremy N
Published in The Journal of chemical physics (28.07.2015)
Published in The Journal of chemical physics (28.07.2015)
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Journal Article